Ethoprophos_CONF554_octanol

Title:	Ethoprophos_CONF554_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383910
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF554_octanol
S	1.120176	1.192417	0.678056
S	-1.884102	-0.177296	0.832510
P	-0.080092	-0.254181	-0.198647
O	0.560881	-1.612954	0.357277
O	-0.198887	-0.145030	-1.675885
C	2.411511	1.378606	-0.613246
C	-2.862037	0.915797	-0.263050
C	3.292538	0.164328	-0.843287
C	-2.483512	2.382108	-0.181462
C	4.016733	-0.332029	0.395330
C	-3.391335	3.227961	-1.061457
C	0.079350	-2.895906	-0.104425
C	1.188830	-3.902991	0.051029
H	3.004296	2.221964	-0.252590
H	1.924618	1.698294	-1.533508
H	-3.890949	0.761901	0.068490
H	-2.792379	0.532827	-1.280850
H	2.709406	-0.642736	-1.291496
H	4.023528	0.457698	-1.602443
H	-2.547297	2.717149	0.855952
H	-1.444829	2.516761	-0.490519
H	4.697887	-1.145317	0.142732
H	3.323525	-0.708709	1.147833
H	4.607796	0.462222	0.855485
H	-4.437368	3.135765	-0.763353
H	-3.317732	2.933805	-2.109906
H	-3.122429	4.282771	-0.996548
H	-0.233855	-2.827830	-1.148087
H	-0.791111	-3.176222	0.491828
H	0.830629	-4.881218	-0.271296
H	2.052979	-3.644827	-0.561687
H	1.510295	-3.991211	1.089132

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C6	1.835667
S1	P3	2.074102
S2	C7	1.830700
S2	P3	2.079338
P3	O4	1.601924
P3	O5	1.486021
O4	C12	1.446031
C6	H14	1.092117
C6	C8	1.517761
C6	H15	1.089104
C7	C9	1.516577
C7	H17	1.089695
C7	H16	1.091908
C8	C10	1.518223
C8	H19	1.093952
C8	H18	1.091919
C9	H21	1.092021
C9	H20	1.092039
C9	C11	1.521184
C10	H24	1.091757
C10	H23	1.090269
C10	H22	1.090511
C11	H25	1.091582
C11	H26	1.091417
C11	H27	1.090481
C12	H29	1.091695
C12	H28	1.091770
C12	C13	1.506430
C13	H32	1.090312
C13	H31	1.090332
C13	H30	1.090472

Solvation input


CPCM Dielectric	-0.01857102Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1604.69222317	Eh
Nuclear Repulsion	1288.19500711	Eh
Electronic Energy	-2892.88723028	Eh
One Electron Energy	-4770.72669314	Eh
Two Electron Energy	1877.83946286	Eh
Potential Energy	-3205.01085780	Eh
Kinetic Energy	1600.31863462	Eh
Virial Ratio	2.00273295
Dispersion correction	-0.013886070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.98970	-4.92200	0.06770
y	0.23709	-0.41610	-0.17901
z	-5.80743	5.89825	0.09082
μ [Debye]			0.53845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69222317	Eh
Final Single Point Energy	-1604.70610924
CPCM Dielectric	-0.01857102	Eh
Nuclear Repulsion	1288.19500711	Eh
Dispersion correction	-0.013886070	Eh

Report data

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